Information card for entry 1556882

Structure parameters

• Formula: C106 H68 B F24 Fe2 P4 Pd2 S8
• Calculated formula: C106 H68 B F24 Fe2 P4 Pd2 S8
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C12=C(S[Pd]3([P](c4ccccc4)(c4ccccc4)[c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[c]%10([cH]%115)[P]3(c3ccccc3)c3ccccc3)S1)SC(=C1SC3=C(S1)S[Pd]1([P]([c]45[cH]6[Fe]789%10%11%124([cH]5[cH]8[cH]67)[cH]4[c]9([cH]%10[cH]%11[cH]%124)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)S3)S2
• Title of publication: Redox, transmetalation, and stacking properties of tetrathiafulvalene-2,3,6,7-tetrathiolate bridged tin, nickel, and palladium compounds
• Authors of publication: Xie, Jiaze; Boyn, Jan-Niklas; Filatov, Alexander S.; McNeece, Andrew J.; Mazziotti, David A.; Anderson, John S.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1066 - 1078
• a: 13.503 ± 0.003 Å
• b: 19.054 ± 0.004 Å
• c: 28.239 ± 0.006 Å
• α: 105.082 ± 0.005°
• β: 91.975 ± 0.004°
• γ: 90.73 ± 0.005°
• Cell volume: 7009 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1467
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No